N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide

C20H24N4O4S2 — CID 55484381

IUPACN-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
SMILESO=C(CCSc1ccc(S(=O)(=O)N2CCCC2)cn1)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H24N4O4S2/c25-18(23-20(26)22-14-16-6-2-1-3-7-16)10-13-29-19-9-8-17(15-21-19)30(27,28)24-11-4-5-12-24/h1-3,6-9,15H,4-5,10-14H2,(H2,22,23,25,26)
InChIKeyRGAQJIGSZRRSFU-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.37
Rot. Bonds8

About N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide

N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide (PubChem CID 55484381) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
PubChem CID55484381
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC NameN-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
SMILESO=C(CCSc1ccc(S(=O)(=O)N2CCCC2)cn1)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H24N4O4S2/c25-18(23-20(26)22-14-16-6-2-1-3-7-16)10-13-29-19-9-8-17(15-21-19)30(27,28)24-11-4-5-12-24/h1-3,6-9,15H,4-5,10-14H2,(H2,22,23,25,26)
InChIKeyRGAQJIGSZRRSFU-UHFFFAOYSA-N
XLogP2.37
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopentylcarbamoyl)-3-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 24668359
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
N-benzyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268156
N-(cyclopentylcarbamoyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117534
N-(1-adamantylcarbamoyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 18776531
N-cyclopentyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779585
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648
N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide
CID 24595014
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7774854
N-(2,6-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117219
2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7603003

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
The IUPAC name of N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide (CID 55484381) is N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
The canonical SMILES for N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide is O=C(CCSc1ccc(S(=O)(=O)N2CCCC2)cn1)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
The InChIKey is RGAQJIGSZRRSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c25-18(23-20(26)22-14-16-6-2-1-3-7-16)10-13-29-19-9-8-17(15-21-19)30(27,28)24-11-4-5-12-24/h1-3,6-9,15H,4-5,10-14H2,(H2,22,23,25,26).
What are the key properties of N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide has a molecular weight of 448.57 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide is sourced from PubChem (CID 55484381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).